Kshatresh Dutta Dubey

Cytochrome P450—The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic Cycle

Kshatresh Dutta Dubey, Sason Shaik · Accounts of Chemical Research · 2019 · 177 citations

Life Sciences, Biochemistry, Molecular Biology +16

Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation

Kshatresh Dutta Dubey, Binju Wang, Sason Shaik · Journal of the American Chemical Society · 2015 · 103 citations

Life Sciences, Biochemistry, Molecular Biology +17

Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations

Kshatresh Dutta Dubey, Thijs Stuyver, Surajit Kalita et al. · Journal of the American Chemical Society · 2020 · 88 citations · Full text

Natural Sciences, Chemistry, Physics +17

Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways

Binju Wang, Chunsen Li, Kshatresh Dutta Dubey et al. · Journal of the American Chemical Society · 2015 · 84 citations

Life Sciences, Biochemistry, Chemistry +15

<i>O</i>-/<i>N</i>-/<i>S</i>-Specificity in Glycosyltransferase Catalysis: From Mechanistic Understanding to Engineering

David Tezé, Joan Coines, Folmer Fredslund et al. · ACS Catalysis · 2021 · 80 citations · Full text

Life Sciences, Biochemistry, Chemistry +17